Li2NiO3
Li2NiO3 is a thermodynamically stable, semiconducting layered oxide used in the study of lithium-based battery materials.
About Li2NiO3
Li2NiO3 is a semiconducting member of the layered lithium transition-metal oxide family. As a thermodynamically stable phase located on the convex hull, it represents a structurally robust candidate for electrochemical applications where phase integrity is paramount.
This material is of significant interest in the development of advanced energy storage systems. Its structural characteristics and electronic properties make it a subject of ongoing investigation for researchers aiming to optimize cathode performance and stability in lithium-based battery architectures.
Key Properties
Cross-validated computational properties for Li2NiO3, aggregated across 4 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Li2NiO3. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Li2NiO3, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| — | — | 1.48 | 0.0000 | -1.511 | — |
| C2/c (No. 15) | monoclinic | 1.01 | 0.0000 | -1.685 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0000 | -5.659 | 4.26 |
| C2/c (No. 15) | monoclinic | 1.42 | 0.0002 | -5.658 | 4.26 |
| C2/m (No. 12) | monoclinic | 1.02 | 0.0265 | -1.658 | — |
| C2/c (No. 15) | monoclinic | 1.06 | 0.0266 | -1.658 | — |
| — | — | 0.00 | 0.0801 | -1.431 | — |
| — | — | 0.00 | 0.0813 | -1.430 | — |
| — | — | 0.00 | 0.2063 | -1.305 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 4.08 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.27 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.20 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2NiO3.
Applications
Where Li2NiO3 is used.
Frequently Asked Questions
Common questions about Li2NiO3, answered from cross-validated data.
What is Li2NiO3?
Li2NiO3 is a thermodynamically stable, semiconducting layered oxide used in the study of lithium-based battery materials.
What is Li2NiO3 used for?
What is the band gap of Li2NiO3?
Is Li2NiO3 a metal, semiconductor, or insulator?
Is Li2NiO3 thermodynamically stable?
What is the crystal structure of Li2NiO3?
What is the density of Li2NiO3?
How many polymorphs of Li2NiO3 are known?
How is Li2NiO3 synthesized?
What elements does Li2NiO3 contain?
Where does the data for Li2NiO3 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the broader class of layered lithium transition-metal oxides, Li2NiO3 occupies a distinct structural niche compared to high-capacity cathodes like LiCoO2 or LiNiO2. While many of its siblings are primarily utilized for their reversible intercalation properties, Li2NiO3 serves as a critical reference point for understanding the stability limits and structural evolution of lithium-rich oxide frameworks alongside related materials such as Li2MnO3.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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